3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one

C14H17N3O4 — CID 63602604

IUPAC3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H17N3O4/c1-3-12-13(18)15-6-7-16(12)14(19)11-8-10(17(20)21)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyUURXTBAYUBFKOB-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.25
Rot. Bonds3

About 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one

3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one (PubChem CID 63602604) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
PubChem CID63602604
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H17N3O4/c1-3-12-13(18)15-6-7-16(12)14(19)11-8-10(17(20)21)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,18)
InChIKeyUURXTBAYUBFKOB-UHFFFAOYSA-N
XLogP1.25
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(2-iodo-5-nitrobenzoyl)-3-methylpiperazin-2-one
CID 63608251
4-(2,5-dimethylthiophene-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601701
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
3-ethyl-4-[5-methyl-2-(methylamino)benzoyl]piperazin-2-one
CID 63604617
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
4-(2,4-dibromobenzoyl)-3-ethylpiperazin-2-one
CID 103882803
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298121
4-(4-bromo-2-chlorobenzoyl)-3-ethylpiperazin-2-one
CID 63600677
4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
CID 55215755
3-ethyl-4-(2-hydroxy-3,5-diiodobenzoyl)piperazin-2-one
CID 63601340
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one?
The IUPAC name of 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one (CID 63602604) is 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one?
The canonical SMILES for 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one?
The InChIKey is UURXTBAYUBFKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-12-13(18)15-6-7-16(12)14(19)11-8-10(17(20)21)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3,(H,15,18).
What are the key properties of 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one?
3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one has a molecular weight of 291.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one is sourced from PubChem (CID 63602604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).